N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide

C21H25N3O3S — CID 17354136

IUPACN-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
SMILESCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-14(2)12-13-27-16-10-8-15(9-11-16)19(25)24-21(28)23-18-7-5-4-6-17(18)20(26)22-3/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H2,23,24,25,28)
InChIKeyANCOJSAVAYMDNC-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.60
Rot. Bonds7

About N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide

N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17354136) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17354136
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
SMILESCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C21H25N3O3S/c1-14(2)12-13-27-16-10-8-15(9-11-16)19(25)24-21(28)23-18-7-5-4-6-17(18)20(26)22-3/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H2,23,24,25,28)
InChIKeyANCOJSAVAYMDNC-UHFFFAOYSA-N
XLogP3.60
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4949252
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928170
N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17151378
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937584

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide (CID 17354136) is N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide is CNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is ANCOJSAVAYMDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14(2)12-13-27-16-10-8-15(9-11-16)19(25)24-21(28)23-18-7-5-4-6-17(18)20(26)22-3/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H2,23,24,25,28).
What are the key properties of N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 399.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17354136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).